Basic Information
Formula
BaCuO2
MP-ID
mp-997034
Elements
3
Sites
8
Density
5.8005
g/cm³
Volume
133.33
ų
Cell a
3.9959
Å
Cell b
4.0255
Å
Cell c
8.5263
Å
α Angle
90.00
°
β Angle
76.45
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.44 | 4.1445 | 16.8 | (0,0,2) |
| 22.89 | 3.8846 | 1.3 | (1,0,0) |
| 22.89 | 3.8846 | 1.3 | (1,0,1) |
| 24.58 | 3.6210 | 18.1 | (0,1,1) |
| 27.55 | 3.2380 | 38.4 | (1,0,-1) |
| 27.55 | 3.2380 | 38.4 | (1,0,2) |
| 30.97 | 2.8876 | 51.9 | (0,1,2) |
| 32.02 | 2.7953 | 100.0 | (1,1,0) |
| 32.40 | 2.7630 | 9.5 | (0,0,3) |
| 35.17 | 2.5516 | 4.0 | (1,0,-2) |
| 35.17 | 2.5516 | 4.0 | (1,0,3) |
| 35.58 | 2.5231 | 5.2 | (1,1,-1) |
| 35.58 | 2.5231 | 5.2 | (1,1,2) |
| 39.56 | 2.2780 | 3.9 | (0,1,3) |
| 41.92 | 2.1551 | 7.2 | (1,1,-2) |
| 41.92 | 2.1551 | 7.2 | (1,1,3) |
| 43.68 | 2.0722 | 9.5 | (0,0,4) |
| 44.47 | 2.0373 | 10.2 | (1,0,-3) |
| 44.47 | 2.0373 | 10.2 | (1,0,4) |
| 45.04 | 2.0127 | 23.1 | (0,2,0) |
| 45.39 | 1.9979 | 22.5 | (2,0,1) |
| 49.47 | 1.8424 | 9.4 | (0,1,4) |
| 50.19 | 1.8178 | 11.4 | (1,1,-3) |
| 50.19 | 1.8178 | 11.4 | (1,1,4) |
Energy Properties
Formation Energy/atom
-1.99196
eV/atom
Energy/atom
-5.97049
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.1419
eV/atom
Volume/atom
16.67
ų
c/a Ratio
2.1338
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
76.627
GPa
GVRH
34.529
GPa
Young's Modulus E
90.060
GPa
Poisson Ratio ν
0.304
Pugh Ratio K/G
2.219
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.671
Lame λ
53.608
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.469
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997034
Reference Citation
The crystal structure and related material properties of BaCuO2 were obtained from the Materials Project database (MP-ID: mp-997034, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_BaCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99587367
_cell_length_b 4.02546757
_cell_length_c 8.52633661
_cell_angle_alpha 90.00000000
_cell_angle_beta 76.44815644
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCuO2
_chemical_formula_sum 'Ba2 Cu2 O4'
_cell_volume 133.32989609
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33646758 0.25000000 0.32706585 1.0
Ba Ba1 1 0.66353242 0.75000000 0.67293415 1.0
Cu Cu2 1 0.06177406 0.25000000 0.87645288 1.0
Cu Cu3 1 0.93822594 0.75000000 0.12354712 1.0
O O4 1 0.82474146 0.75000000 0.35051508 1.0
O O5 1 0.94898623 0.25000000 0.10202655 1.0
O O6 1 0.17525854 0.25000000 0.64948492 1.0
O O7 1 0.05101377 0.75000000 0.89797345 1.0
